About methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741726) has the molecular formula C30H39FN6O3
and a molecular weight of 550.68 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate |
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| PubChem CID | 126741726 |
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| Molecular Formula | C30H39FN6O3 |
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| Molecular Weight | 550.68 g/mol |
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| Exact Mass | 550.31 |
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| IUPAC Name | methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate |
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| SMILES | COCCN1CCN(C2CCN(c3cc(C(=O)OC)nc4c3c(C3CCC3)nn4-c3ccc(F)cc3)CC2)CC1 |
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| InChI | InChI=1S/C30H39FN6O3/c1-39-19-18-34-14-16-35(17-15-34)23-10-12-36(13-11-23)26-20-25(30(38)40-2)32-29-27(26)28(21-4-3-5-21)33-37(29)24-8-6-22(31)7-9-24/h6-9,20-21,23H,3-5,10-19H2,1-2H3 |
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| InChIKey | ZDVIGBQNNZCSKJ-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 75.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.68 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741726) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COCCN1CCN(C2CCN(c3cc(C(=O)OC)nc4c3c(C3CCC3)nn4-c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is ZDVIGBQNNZCSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O3/c1-39-19-18-34-14-16-35(17-15-34)23-10-12-36(13-11-23)26-20-25(30(38)40-2)32-29-27(26)28(21-4-3-5-21)33-37(29)24-8-6-22(31)7-9-24/h6-9,20-21,23H,3-5,10-19H2,1-2H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 550.68 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).